Potential enhancements in the photocatalytic activity of the anatase 001 surface by adding cerium impurity

Abstract

AbstractThis research investigates the structural and electronic properties of titanium dioxide ($$ TiO_2 $$ T i O 2 ) surfaces with the addition of cerium (Ce) impurities using first principles calculations within the framework of density functional theory, employing the pseudopotential method and the computational package Quantum ESPRESSO. Density of states (DOS) calculations reveal that the clean surface exhibits semiconductor behavior. In contrast, the titanium dioxide surface with Ce impurities on the fifth layer generates intermediate states within the energy band gap, resulting in a reduction in the band, with an intraband energy gap of 0.7882 eV induced. Moreover, the inclusion of a Ce atom on the fourth layer of the surface results it is observed that the surface an important characteristic is the appearance of intermediate states in the band gap, which are close to the valence band with a magnetic moment of 0.91 $$ \mu \beta /cell $$ μ β / c e l l . The ntraband gap can enhance the utilization of the visible spectrum. Additionally, the Ce impurity on the $$ TiO_2 $$ T i O 2 surface could promote greater photocatalytic activity in pollutant degradation and increase the oxidative capacity of titanium dioxide.